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molecular model

100

"Fine Tuning of Functional Features of the Cu A Site by Loop-Directed Mutagenesis" (2019) Zitare, U.A.;Szuster, J.;Santalla, M.C. (...)Murgida, D.H. Inorganic Chemistry. 58(3):2149-2157

"Electropore Formation in Mechanically Constrained Phospholipid Bilayers" (2018) Fernández, M.L.; Risk, M.R.; Vernier, P.T. Journal of Membrane Biology. 251(2):237-245

"Oxidation at C-16 enhances butyrylcholinesterase inhibition in lupane triterpenoids" (2018) Castro, M.J.; Richmond, V.; Faraoni, M.B.; Murray, A.P. Bioorganic Chemistry. 79:301-309

"Short linear motif core and flanking regions modulate retinoblastoma protein binding affinity and specificity" (2018) Palopoli, N.; Foutel, N.S.G.; Gibson, T.J.; Chemes, L.B. Protein Engineering, Design and Selection. 31(3):69-77

"Mechanism of Sulfide Binding by Ferric Hemeproteins" (2018) Boubeta, F.M.;Bieza, S.A.;Bringas, M. (...)Bari, S.E. Inorganic Chemistry. 57(13):7591-7600

"Structural and mechanistic comparison of the Cyclopropane Mycolic Acid Synthases (CMAS) protein family of Mycobacterium tuberculosis" (2018) Defelipe, L.A.; Osman, F.; Marti, M.A.; Turjanski, A.G. Biochemical and Biophysical Research Communications. 498(2):288-295

"Studies of 4-arylthiazolylhydrazones derived from 1-indanones as Trypanosoma cruzi squalene epoxidase inhibitors by molecular simulations" (2018) Noguera, G.J.; Fabian, L.E.; Lombardo, E.; Finkielsztein, L.M. Organic and Biomolecular Chemistry. 16(44):8525-8536

"Proposed molecular model for electrostatic interactions between insulin and chitosan. Nano-complexation and activity in cultured cells" (2018) Silva, C.P.;Martínez, J.H.;Martínez, K.D. (...)Pérez, O.E. Colloids and Surfaces A: Physicochemical and Engineering Aspects. 537:425-434

"Understanding the molecular basis of the high oxygen affinity variant human hemoglobin Coimbra" (2018) Jorge, S.E.;Bringas, M.;Petruk, A.A. (...)Estrin, D. Archives of Biochemistry and Biophysics. 637:73-78

"Remarkable Changes of the Acidity of Bound Nitroxyl (HNO) in the [Ru(Me3[9]aneN3)(L2)(NO)]n+ Family (n = 1-3). Systematic Structural and Chemical Exploration and Bioinorganic Chemistry Implications" (2018) Levin, N.;Codesido, N.O.;Marcolongo, J.P. (...)Slep, L.D. Inorganic Chemistry. 57(19):12270-12281

"Lipase-catalyzed acetylation and esterification of bile acids" (2018) Baldessari, A.; García Liñares, G. Methods in Molecular Biology. 1835:337-350

"Co-imaging extrinsic, intrinsic and effector caspase activity by fluorescence anisotropy microscopy" (2018) Corbat, A.A.;Schuermann, K.C.;Liguzinski, P. (...)Grecco, H.E. Redox Biology. 19:210-217

"Chemoenzymatic synthesis of new derivatives of glycyrrhetinic acid with antiviral activity. Molecular docking study" (2018) Zígolo, M.A.;Salinas, M.;Alché, L. (...)Liñares, G.G. Bioorganic Chemistry. 78:210-219

"Cyclase-associated protein 1 (CAP1) is a prenyl-binding partner of Rap1 GTPase" (2018) Zhang, X.;Cao, S.;Barila, G. (...)Altschuler, D.L. Journal of Biological Chemistry. 293(20)

"Exhaustive rotamer search of the 4C1 conformation of α- and β-D-galactopyranose" (2017) Del Vigo, E.A.; Marino, C.; Stortz, C.A. Carbohydrate Research. 448:136-147

"Hidden Structural Codes in Protein Intrinsic Disorder" (2017) Borkosky, S.S.;Camporeale, G.;Chemes, L.B. (...)De Prat Gay, G. Biochemistry. 56(41):5560-5569

"Preliminary spectrum of genetic variants in familial hypercholesterolemia in Argentina" (2017) Bañares, V.G.;Corral, P.;Medeiros, A.M. (...)Schreier, L.E. Journal of Clinical Lipidology. 11(2):524-531

"Application of Z-sinapinic matrix in peptide MALDI-MS analysis" (2017) Salum, M.L.;Giudicessi, S.L.;Schmidt De León, T. (...)Erra-Balsells, R. Journal of Mass Spectrometry. 52(3):182-186

"N-glycosylation Triggers a Dual Selection Pressure in Eukaryotic Secretory Proteins" (2017) Medus, M.L.;Gomez, G.E.;Zacchi, L.F. (...)Caramelo, J.J. Scientific Reports. 7(1)

"Synthesis of β-galactosylamides as ligands of the peanut lectin. Insights into the recognition process" (2017) Cano, M.E.;Varela, O.;García-Moreno, M.I. (...)Uhrig, M.L. Carbohydrate Research. 443-444:58-67

"Differential interaction of antimicrobial peptides with lipid structures studied by coarse-grained molecular dynamics simulations" (2017) Balatti, G.E.;Ambroggio, E.E.;Fidelio, G.D. (...)Pickholz, M. Molecules. 22(10)

"Fluorinated oxysterol analogues: Synthesis, molecular modelling and LXRβ activity" (2017) Rodriguez, C.R.;Alvarez, L.D.;Dansey, M.V. (...)Burton, G. Journal of Steroid Biochemistry and Molecular Biology. 165:268-276

"Evidence of natural interspecific recombinant viruses between bovine alphaherpesviruses 1 and 5" (2017) Maidana, S.S.;Craig, P.O.;Craig, M.I. (...)Romera, S.A. Virus Research. 242:122-130

"Differential contribution of subunit interfaces to α9α10 nicotinic acetylcholine receptor function" (2017) Boffi, J.C.;Marcovich, I.;Gill-Thind, J.K. (...)Elgoyhen, A.B. Molecular Pharmacology. 91(3):250-262

"Inferring repeat-protein energetics from evolutionary information" (2017) Espada, R.;Parra, R.G.;Mora, T. (...)Ferreiro, D.U. PLoS Computational Biology. 13(6)

"The PKA regulatory subunit from yeast forms a homotetramer: Low-resolution structure of the N-terminal oligomerization domain" (2016) González Bardeci, N.;Caramelo, J.J.;Blumenthal, D.K. (...)Moreno, S. Journal of Structural Biology. 193(2):141-154

"Synthesis of Enantiomeric Polyhydroxyalkylpyrrolidines from 1,3-Dipolar Cycloadducts. Evaluation as Inhibitors of a β-Galactofuranosidase" (2016) Oliveira Udry, G.A.; Repetto, E.; Vega, D.R.; Varela, O. Journal of Organic Chemistry. 81(10):4179-4189

"Selective pressure against horizontally acquired prokaryotic genes as a driving force of plastid evolution" (2016) Llorente, B.;De Souza, F.S.J.;Soto, G. (...)Rodríguez-Concepción, M. Scientific Reports. 6

"21-hydroxy-6,19-epoxyprogesterone: A promising therapeutic agent and a molecular tool for deciphering glucocorticoid action" (2016) Pecci, A.; Alvarez, L.D.; Presman, D.M.; Burton, G. Mini-Reviews in Medicinal Chemistry. 16

"Evolutionary and Functional Relationships in the Truncated Hemoglobin Family" (2016) Bustamante, J.P.;Radusky, L.;Boechi, L. (...)Martí, M.A. PLoS Computational Biology. 12(1)

"Mechanism of the Reaction of Human Manganese Superoxide Dismutase with Peroxynitrite: Nitration of Critical Tyrosine 34" (2016) Demicheli, V.;Moreno, D.M.;Jara, G.E. (...)Radi, R. Biochemistry. 55(24):3403-3417

"Structural and functional characterization of a cold-adapted stand-alone TPM domain reveals a relationship between dynamics and phosphatase activity" (2016) Pellizza, L.A.;Smal, C.;Ithuralde, R.E. (...)Arán, M. FEBS Journal. 283(23):4370-4385

"Regulation of signaling directionality revealed by 3D snapshots of a kinase: Regulator complex in action" (2016) Trajtenberg, F.;Imelio, J.A.;Machado, M.R. (...)Buschiazzo, A. eLife. 5(DECEMBER2016)

"PEST Control of Molecular Stripping of NFκB from DNA Transcription Sites" (2016) Potoyan, D.A.;Zheng, W.;Ferreiro, D.U. (...)Komives, E.A. Journal of Physical Chemistry B. 120(33):8532-8538

"Coarse-grained simulations of heme proteins: Validation and study of large conformational transitions" (2016) Ramírez, C.L.;Petruk, A.;Bringas, M. (...)Capece, L. Journal of Chemical Theory and Computation. 12(7):3390-3397

"Structure-based activity prediction of CYP21A2 stability variants: A survey of available gene variations" (2016) Bruque, C.D.;Delea, M.;Fernández, C.S. (...)Dain, L. Scientific Reports. 6

"Activity of Fluorine-Containing Analogues of WC-9 and Structurally Related Analogues against Two Intracellular Parasites: Trypanosoma cruzi and Toxoplasma gondii" (2016) Chao, M.N.;Li, C.;Storey, M. (...)Rodriguez, J.B. ChemMedChem. 11(24):2690-2702

"DFT/PCM theoretical study of the conversion of methyl 4-O-methyl-α-d-galactopyranoside 6-sulfate and its 2-sulfated derivative into their 3,6-anhydro counterparts" (2016) Cosenza, V.A.; Navarro, D.A.; Stortz, C.A. Carbohydrate Research. 426:15-25

"Two rhodamine 6G derivative compounds: A structural and fluorescence single-crystal study" (2016) Di Paolo, M.; Bossi, M.L.; Baggio, R.; Suarez, S.A. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. 72:684-692

"Capturing coevolutionary signals inrepeat proteins" (2015) Espada, R.;Parra, R.G.;Mora, T. (...)Ferreiro, D.U. BMC Bioinformatics. 16(1)

"A computational study of the interaction of the foot and mouth disease virus VP1 with monoclonal antibodies" (2015) Marrero, R.;Limardo, R.R.;Carrillo, E. (...)Turjanski, A.G. Journal of Immunological Methods. 425:51-57

"Enzymatic synthesis of bile acid derivatives and biological evaluation against Trypanosoma cruzi" (2015) García Liñares, G.;Antonela Zígolo, M.;Simonetti, L. (...)Baldessari, A. Bioorganic and Medicinal Chemistry. 23(15):4804-4814

"Exploring the molecular basis of action of ring D aromatic steroidal antiestrogens" (2015) Alvarez, L.D.; Veleiro, A.S.; Burton, G. Proteins: Structure, Function and Bioinformatics. 83(7):1297-1306

"Structural and Energetic Characterization of the Ankyrin Repeat Protein Family" (2015) Parra, R.G.; Espada, R.; Verstraete, N.; Ferreiro, D.U. PLoS Computational Biology. 11(12)

"Protein Topology Determines Cysteine Oxidation Fate: The Case of Sulfenyl Amide Formation among Protein Families" (2015) Defelipe, L.A.;Lanzarotti, E.;Gauto, D. (...)Turjanski, A.G. PLoS Computational Biology. 11(3)

"Identification of novel cyclic nucleotide binding proteins in Trypanosoma cruzi" (2014) Jäger, A.V.;De Gaudenzi, J.G.;Mild, J.G. (...)Edreira, M.M. Molecular and Biochemical Parasitology. 198(2):104-112

"Preparation, anticholinesterase activity and molecular docking of new lupane derivatives" (2014) Castro, M.J.;Richmond, V.;Romero, C. (...)Murray, A.P. Bioorganic and Medicinal Chemistry. 22(13):3341-3350

"Coupling between transcription and alternative splicing" (2013) Schor, I.E.; Gómez Acuña, L.I.; Kornblihtt, A.R.; Wu J.Y. Cancer Treatment and Research. 158:1-24

"27-Nor-Δ4-dafachronic acid is a synthetic ligand of Caenorhabditis elegans DAF-12 receptor" (2013) Samaja, G.A.;Castro, O.;Alvarez, L.D. (...)Burton, G. Bioorganic and Medicinal Chemistry Letters. 23(10):2893-2896

"Coordination of peroxide to the CuM center of peptidylglycine α-hydroxylating monooxygenase (PHM): Structural and computational study" (2013) Rudzka, K.;Moreno, D.M.;Eipper, B. (...)Amzel, L.M. Journal of Biological Inorganic Chemistry. 18(2):223-232

"The Caenorhabditis elegans DAF-12 nuclear receptor: Structure, dynamics, and interaction with ligands" (2012) Alvarez, L.D.; Mañez, P.A.; Estrin, D.A.; Burton, G. Proteins: Structure, Function and Bioinformatics. 80(7):1798-1809

"A two-stage model for lipid modulation of the activity of integral membrane proteins" (2012) Dodes Traian, M.M.; Cattoni, D.I.; Levi, V.; González Flecha, F.L. PLoS ONE. 7(6)

"Size-controlled nanopores in lipid membranes with stabilizing electric fields" (2012) Fernández, M.L.; Risk, M.; Reigada, R.; Vernier, P.T. Biochemical and Biophysical Research Communications. 423(2):325-330

"Perturbation of Chromatin Structure Globally Affects Localization and Recruitment of Splicing Factors" (2012) Schor, I.E.;Llères, D.;Risso, G.J. (...)Kornblihtt, A.R. PLoS ONE. 7(11)

"pH-Dependent Conformational Changes in Proteins and Their Effect on Experimental pKas: The Case of Nitrophorin 4" (2012) Di Russo, N.V.; Estrin, D.A.; Martí, M.A.; Roitberg, A.E. PLoS Computational Biology. 8(11)

"Structural analysis of methyl 6-O-benzyl-2-deoxy-2-dimethylmaleimido- α-D-allopyranoside by X-ray crystallography, NMR, and QM calculations: Hydrogen bonding and comparison of density functionals" (2012) Colombo, M.I.;Rúveda, E.A.;Gorlova, O. (...)Stortz, C.A. Carbohydrate Research. 353:79-85

"In vitro effects of both dopaminergic and enkephalinergic antagonists on the ovarian growth of Cherax quadricarinatus (Decapoda, Parastacidae), at different periods of the reproductive cycle" (2011) Cahansky, A.V.; Medesani, D.A.; Chaulet, A.; Rodríguez, E.M. Comparative Biochemistry and Physiology - A Molecular and Integrative Physiology. 158(1):126-131

"Biological activity and ligand binding mode to the progesterone receptor of A-homo analogues of progesterone" (2011) Alvarez, L.D.;Dansey, M.V.;Martí, M.A. (...)Burton, G. Bioorganic and Medicinal Chemistry. 19(5):1683-1691

"Inclusion complex of 2-chlorobenzophenone with cyclomaltoheptaose (β-cyclodextrin): Temperature, solvent effects and molecular modeling" (2011) Sancho, M.I.; Gasull, E.; Blanco, S.E.; Castro, E.A. Carbohydrate Research. 346(13):1978-1984

"Structural basis for ligand recognition in a mushroom lectin: Solvent structure as specificity predictor" (2011) Gauto, D.F.;Di Lella, S.;Estrin, D.A. (...)Martí, M.A. Carbohydrate Research. 346(7):939-948

"Synthesis and conformational analysis of 1,2-cis fused bicyclic α-d-galactofuranosyl thiocarbamate from per-O-tert-butyldimethylsilyl- β-d-galactofuranosyl isothiocyanate" (2011) Baldoni, L.; Stortz, C.A.; Marino, C. Carbohydrate Research. 346(2):191-196

"The structure of calreticulin C-terminal domain is modulated by physiological variations of calcium concentration" (2010) Giraldo, A.M.V.;Medus, M.L.;Lebrero, M.G. (...)Caramelo, J.J. Journal of Biological Chemistry. 285(7):4544-4553

"Predictive modeling of the total deactivation rate constant of singlet oxygen by heterocyclic compounds" (2009) Mercader, A.G.;Duchowicz, P.R.;Fernández, F.M. (...)Thomas, A.H. Journal of Molecular Graphics and Modelling. 28(1):12-19

"Typical 2-Cys peroxiredoxins - Modulation by covalent transformations and noncovalent interactions" (2009) Aran, M.; Ferrero, D.S.; Pagano, E.; Wolosiuk, R.A. FEBS Journal. 276(9):2478-2493

"PKA from Mucor circinelloides: Model to study the role of linker I in the interaction between R and C subunits" (2007) Ocampo, J.; Moreno, S.; Rossi, S. Biochemical and Biophysical Research Communications. 362(3):721-726

"mm3 Potential energy surfaces of trisaccharide models of λ-, μ-, and ν-carrageenans" (2006) Stortz, C.A. Carbohydrate Research. 341(15):2531-2542

"Characterization of the farnesyl pyrophosphate synthase of Trypanosoma cruzi by homology modeling and molecular dynamics" (2006) Sigman, L.; Sánchez, V.M.; Turjanski, A.G. Journal of Molecular Graphics and Modelling. 25(3):345-352

"A sorbicillinoid urea from an intertidal Paecilomyces marquandii" (2006) Cabrera, G.M.;Butler, M.;Rodriguez, M.A. (...)Eberlin, M.N. Journal of Natural Products. 69(12):1806-1808

"Protein interactions within the TcZFP zinc finger family members of Trypanosoma cruzi: Implications for their functions" (2005) Caro, F.;Bercovich, N.;Atorrasagasti, C. (...)Vázquez, M.P. Biochemical and Biophysical Research Communications. 333(3):1017-1025

"Ring current effects on nuclear magnetic shielding of carbon in the benzene molecule" (2005) Ferraro, M.B.;Faglioni, F.;Ligabue, A. (...)Lazzeretti, P. Magnetic Resonance in Chemistry. 43(4):316-320

"Quantum magnets with anisotropic infinite range random interactions" (2005) Arrachea, L.; Rozenberg, M.J. Biophysical Chemistry. 115(2-3 SPEC ISS):135-138

"Large-scale inhomogeneities in modified Chaplygin gas cosmologies" (2005) Chimento, L.P.; Lazkoz, R. Physics Letters, Section B: Nuclear, Elementary Particle and High-Energy Physics. 615(3-4):146-152

"Modeling ring puckering in strained systems: Application to 3,6-anhydroglycosides" (2005) Navarro, D.A.; Stortz, C.A. Carbohydrate Research. 340(12):2030-2038

"Effects of dissipation on disordered quantum spin models" (2004) Cugliandolo, L.F.; Grempel, D.R.; Lozano, G.; Lozza, H. Physical Review B - Condensed Matter and Materials Physics. 70(2):024422-1-024422-12

"Substituent effects on scalar J(13C, 13C) couplings in pyrimidines. An experimental and DFT study" (2004) De Kowalewski, D.G.;Díez, E.;Esteban, A.L. (...)Contreras, R.H. Magnetic Resonance in Chemistry. 42(11):938-943

"Cadmium Uptake by Lignocellulosic Materials: Effect of Lignin Content" (2004) Basso, M.C.; Cerrella, E.G.; Cukierman, A.L. Separation Science and Technology. 39(5):1163-1175

"Mepyramine, a histamine H1 receptor inverse agonist, binds preferentially to a G protein-coupled form of the receptor and sequesters G protein" (2004) Fitzsimons, C.P.;Monczor, F.;Fernández, N. (...)Davio, C. Journal of Biological Chemistry. 279(33):34431-34439

"Effect of the polycation nature on the structure of layer-by-layer electrostatically self-assembled multilayers of polyphenol oxidase" (2003) Forzani, E.S.;López Teijelo, M.;Nart, F. (...)Solís, V.M. Biomacromolecules. 4(4):869-879

"Electronic mechanisms of intra and intermolecular J couplings in systemswith C-H⋯O interactions" (2003) Giribet, C.G.; Ruiz De Azua, M.C.; Vizioli, C.V.; Cavasotto, C.N. International Journal of Molecular Sciences. 4(4):203-217

"Semiempirical modeling with application of artificial neural networks for the photocatalytic reaction of ethylenediaminetetraacetic acid (EDTA) over titanium oxide (TiO2)" (2002) Emilio, C.A.; Litter, M.I.; Magallanes, J.F. Helvetica Chimica Acta. 85(3):799-813

"Alternative splicing: Multiple control mechanisms and involvement in human disease" (2002) Cáceres, J.F.; Kornblihtt, A.R. Trends in Genetics. 18(4):186-193

"Molecular modelling of the interactions of carbamazepine and a nicotinic receptor involved in the autosomal dominant nocturnal frontal lobe epilepsy" (2002) Ortells, M.O.; Barrantes, G.E. British Journal of Pharmacology. 136(6):883-895

"Special issue on recent advances in nuclear magnetic shielding theory" (2002) Ferraro, M.B. International Journal of Molecular Sciences. 3(8):856-857

"Spiranoid withanolides from Jaborosa odonelliana" (2002) Cirigliano, A.M.; Veleiro, A.S.; Oberti, J.C.; Burton, G. Journal of Natural Products. 65(7):1049-1051

"Quintessence dissipative superattractor cosmology" (2001) Chimento, L.P.; Jakubi, A.S.; Zuccalâ, N.A. Physical Review D. 63(10)

"Antifungal diastereomeric furanones from Mutisia friesiana: Structural determination and conformational analysis" (2001) Viturro, C.I.; Maier, M.S.; Stortz, C.A.; De la Fuente, J.R. Tetrahedron Asymmetry. 12(7):991-998

"Hydrogen bonding and O2 affinity of hemoglobins [3]" (2001) Scherlis, D.A.; Estrin, D.A. Journal of the American Chemical Society. 123(34):8436-8437

"Withanolides from Salpichroa origanifolia" (2001) Tettamanzi, M.C.; Veleiro, A.S.; De la Fuente, J.R.; Burton, G. Journal of Natural Products. 64(6):783-786

"The anomalous metallic ferromagnetic state of Sr doped manganites" (2001) Ferrari, V.; Rozenberg, M.J.; Weht, R. Modern Physics Letters B. 15(23):1031-1040

"New withanolides from two varieties of Jaborosa caulescens" (2000) Nicotra, V.E.; Gil, R.R.; Oberti, J.C.; Burton, G. Molecules. 5(3):514-515

"A model of structural disorder in (Ba2-Cu2-O4+x)/ (Ca-Cu-O2)n superlattices" (2000) Pasquini, G.;Balestrino, G.;Lavanga, S. (...)Tebano, A. International Journal of Modern Physics B. 14(25-27):2719-2724

"Effects on bioactivity due to C-5 heteroatom substituents on synthetic 28-homobrassinosteroid analogs" (2000) Ramírez, J.A.; Gros, E.G.; Galagovsky, L.R. Tetrahedron. 56(34):6171-6180

"Total synthesis and conformational analysis of monophenyl substituted protoporphyrins IX" (2000) Robinsohn, A.E.; Maier, M.S.; Buldain, G.Y. Heterocycles. 53(10):2127-2142

"Withanolides from Vassobia lorentzii" (2000) Misico, R.I.;Gil, R.R.;Oberti, J.C. (...)Burton, G. Journal of Natural Products. 63(10):1329-1332

"Structural and functional analysis of the cAMP binding domain from the regulatory subunit of Mucor rouxii protein kinase A" (2000) Sorol, M.R.;Pastori, R.L.;Muro, A. (...)Rossi, S. Archives of Biochemistry and Biophysics. 382(2):173-181

"Interactions that define the alkylamine side-chain conformation in phenylalkylamine hallucinogens: An ab initio study" (2000) Taurian, O.E.; Contreras, R.H. Journal of Molecular Structure: THEOCHEM. 504(1-3):119-126

"A revised structure for (-)-dihydropertusaric acid, a γ-butyrolactone acid from the lichen Punctelia microsticta" (1999) Maier, M.S.; González Marimon, D.I.; Stortz, C.A.; Adler, M.T. Journal of Natural Products. 62(11):1565-1567

"7-Hydroxywithanolides from Datura ferox" (1999) Veleiro, A.S.; Cirigliano, A.M.; Oberti, J.C.; Burton, G. Journal of Natural Products. 62(7):1010-1012

"New hydroxylated withanolides from Salpichroa origanifolia" (1998) Tettamanzi, M.C.; Veleiro, A.S.; Oberti, J.C.; Burton, G. Journal of Natural Products. 61(3):338-342

"Spiranoid withanolides from Jaborosa runcinata and Jaborosa araucana" (1996) Cirigliano, A.M.;Veleiro, A.S.;Bonetto, G.M. (...)Burton, G. Journal of Natural Products. 59(8):717-721